Structure Database (LMSD)

Common Name
Catechin 7,3'-di-O-gallate
Systematic Name
2R,3S)-3,5,7,3',4'-Pentahydroxyflavan 7,3'-di-O-gallate
Synonyms
LM ID
LMPK12020104
Formula
C29H22O14
Exact Mass
Calculate m/z
594.10096
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Vachellia gerrardii (#875634)
Magnoliopsida (#3398)
(+)-catechin-galloyl esters from the bark of Acacia gerrardii,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
AZQKXOBXGHAQPH-WXVAWEFUSA-N
InChi (Click to copy)
InChI=1S/C29H22O14/c30-16-2-1-11(7-24(16)43-29(40)13-5-20(34)26(38)21(35)6-13)27-22(36)10-15-17(31)8-14(9-23(15)42-27)41-28(39)12-3-18(32)25(37)19(33)4-12/h1-9,22,27,30-38H,10H2/t22-,27+/m0/s1
SMILES (Click to copy)
C1(OC(=O)C2C=C(O)C(O)=C(O)C=2)C=C2O[C@H](C3C=CC(O)=C(OC(=O)C4C=C(O)C(O)=C(O)C=4)C=3)[C@@H](O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63ACNS0020
PubChem CID
44257107

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 490.96
Topological Polar Surface Area 245.97
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.09
Molar Refractivity 142.60

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Created at
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Updated at
14th May 2025